N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline

C160H208N12O8P4 — CID 101021664

About N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline

N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline (PubChem CID 101021664) has the molecular formula C160H208N12O8P4 and a molecular weight of 2551.40 g/mol. Its IUPAC name is N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline.

Molecular Properties

• Compound Name: N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline
• PubChem CID: 101021664
• Molecular Formula: C160H208N12O8P4
• Molecular Weight: 2551.40 g/mol
• Exact Mass: 2549.52
• IUPAC Name: N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline
• SMILES: CCCCCCCOc1ccc(NCc2ccc(P3(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=NP(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=NP(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=NP(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=N3)cc2)cc1
• InChI: InChI=1S/C160H208N12O8P4/c1-9-17-25-33-41-113-173-145-81-65-137(66-82-145)161-121-129-49-97-153(98-50-129)181(154-99-51-130(52-100-154)122-162-138-67-83-146(84-68-138)174-114-42-34-26-18-10-2)169-182(155-101-53-131(54-102-155)123-163-139-69-85-147(86-70-139)175-115-43-35-27-19-11-3,156-103-55-132(56-104-156)124-164-140-71-87-148(88-72-140)176-116-44-36-28-20-12-4)171-184(159-109-61-135(62-110-159)127-167-143-77-93-151(94-78-143)179-119-47-39-31-23-15-7,160-111-63-136(64-112-160)128-168-144-79-95-152(96-80-144)180-120-48-40-32-24-16-8)172-183(170-181,157-105-57-133(58-106-157)125-165-141-73-89-149(90-74-141)177-117-45-37-29-21-13-5)158-107-59-134(60-108-158)126-166-142-75-91-150(92-76-142)178-118-46-38-30-22-14-6/h49-112,161-168H,9-48,113-128H2,1-8H3
• InChIKey: VSVHNWCIAQEKCA-UHFFFAOYSA-N
• XLogP: 42.76
• TPSA: 219.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 88
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2551.40
LogP ≤ 5	42.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline?

The IUPAC name of N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline (CID 101021664) is N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline.

What is the SMILES notation for N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline?

The canonical SMILES for N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline is CCCCCCCOc1ccc(NCc2ccc(P3(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=NP(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=NP(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=NP(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)(c4ccc(CNc5ccc(OCCCCCCC)cc5)cc4)=N3)cc2)cc1.

What is the InChIKey of N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline?

The InChIKey is VSVHNWCIAQEKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H208N12O8P4/c1-9-17-25-33-41-113-173-145-81-65-137(66-82-145)161-121-129-49-97-153(98-50-129)181(154-99-51-130(52-100-154)122-162-138-67-83-146(84-68-138)174-114-42-34-26-18-10-2)169-182(155-101-53-131(54-102-155)123-163-139-69-85-147(86-70-139)175-115-43-35-27-19-11-3,156-103-55-132(56-104-156)124-164-140-71-87-148(88-72-140)176-116-44-36-28-20-12-4)171-184(159-109-61-135(62-110-159)127-167-143-77-93-151(94-78-143)179-119-47-39-31-23-15-7,160-111-63-136(64-112-160)128-168-144-79-95-152(96-80-144)180-120-48-40-32-24-16-8)172-183(170-181,157-105-57-133(58-106-157)125-165-141-73-89-149(90-74-141)177-117-45-37-29-21-13-5)158-107-59-134(60-108-158)126-166-142-75-91-150(92-76-142)178-118-46-38-30-22-14-6/h49-112,161-168H,9-48,113-128H2,1-8H3.

What are the key properties of N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline?

N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline has a molecular weight of 2551.40 g/mol, XLogP of 42.76, 88 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline is sourced from PubChem (CID 101021664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).