N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C44H34NO2P — CID 143137489

About N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 143137489) has the molecular formula C44H34NO2P and a molecular weight of 639.74 g/mol. Its IUPAC name is N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

• Compound Name: N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• PubChem CID: 143137489
• Molecular Formula: C44H34NO2P
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.23
• IUPAC Name: N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• SMILES: C[C@H](c1cccc2ccccc12)N(C1=C/C=C\C=C/C=C\C=C/C=C\1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
• InChI: InChI=1S/C44H34NO2P/c1-32(37-27-17-21-33-18-11-14-24-38(33)37)45(36-22-9-7-5-3-2-4-6-8-10-23-36)48-46-41-30-28-34-19-12-15-25-39(34)43(41)44-40-26-16-13-20-35(40)29-31-42(44)47-48/h2-32H,1H3/b3-2-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7-,10-8-,22-9-,23-10-,36-22+,36-23+/t32-/m1/s1
• InChIKey: IWWOSZCKDBGIDA-UHAKMZPYSA-N
• XLogP: 13.13
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The IUPAC name of N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 143137489) is N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

What is the SMILES notation for N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The canonical SMILES for N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is C[C@H](c1cccc2ccccc12)N(C1=C/C=C\C=C/C=C\C=C/C=C\1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.

What is the InChIKey of N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The InChIKey is IWWOSZCKDBGIDA-UHAKMZPYSA-N. The full InChI is InChI=1S/C44H34NO2P/c1-32(37-27-17-21-33-18-11-14-24-38(33)37)45(36-22-9-7-5-3-2-4-6-8-10-23-36)48-46-41-30-28-34-19-12-15-25-39(34)43(41)44-40-26-16-13-20-35(40)29-31-42(44)47-48/h2-32H,1H3/b3-2-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7-,10-8-,22-9-,23-10-,36-22+,36-23+/t32-/m1/s1.

What are the key properties of N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 639.74 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclododecahexaenyl)-N-[(1R)-1-naphthalen-1-ylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 143137489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).